4-methoxy-6-[[(2S)-4-morpholin-4-yl-2-bicyclo[2.1.1]hexanyl]amino]-N-[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]pyrimidine-5-carboxamide

C31H37F3N6O6S — CID 177031571

IUPAC4-methoxy-6-[[(2S)-4-morpholin-4-yl-2-bicyclo[2.1.1]hexanyl]amino]-N-[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]pyrimidine-5-carboxamide
SMILESCOc1ncnc(N[C@H]2CC3(N4CCOCC4)CC2C3)c1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C31H37F3N6O6S/c1-45-29-24(26(35-16-36-29)38-22-15-30(13-19(22)14-30)40-7-9-46-10-8-40)28(42)39-25-18-6-5-17(11-18)23(25)27(41)37-20-3-2-4-21(12-20)47(43,44)31(32,33)34/h2-4,12,16-19,22-23,25H,5-11,13-15H2,1H3,(H,37,41)(H,39,42)(H,35,36,38)/t17-,18+,19?,22+,23+,25-,30?/m1/s1
InChIKeyXNVPGWCDWUSZAS-GQZNPGKASA-N
MW678.73 g/mol
LogP3.23
Rot. Bonds9

About 4-methoxy-6-[[(2S)-4-morpholin-4-yl-2-bicyclo[2.1.1]hexanyl]amino]-N-[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]pyrimidine-5-carboxamide

4-methoxy-6-[[(2S)-4-morpholin-4-yl-2-bicyclo[2.1.1]hexanyl]amino]-N-[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]pyrimidine-5-carboxamide (PubChem CID 177031571) has the molecular formula C31H37F3N6O6S and a molecular weight of 678.73 g/mol. Its IUPAC name is 4-methoxy-6-[[(2S)-4-morpholin-4-yl-2-bicyclo[2.1.1]hexanyl]amino]-N-[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-methoxy-6-[[(2S)-4-morpholin-4-yl-2-bicyclo[2.1.1]hexanyl]amino]-N-[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]pyrimidine-5-carboxamide
PubChem CID177031571
Molecular FormulaC31H37F3N6O6S
Molecular Weight678.73 g/mol
Exact Mass678.24
IUPAC Name4-methoxy-6-[[(2S)-4-morpholin-4-yl-2-bicyclo[2.1.1]hexanyl]amino]-N-[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]pyrimidine-5-carboxamide
SMILESCOc1ncnc(N[C@H]2CC3(N4CCOCC4)CC2C3)c1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C31H37F3N6O6S/c1-45-29-24(26(35-16-36-29)38-22-15-30(13-19(22)14-30)40-7-9-46-10-8-40)28(42)39-25-18-6-5-17(11-18)23(25)27(41)37-20-3-2-4-21(12-20)47(43,44)31(32,33)34/h2-4,12,16-19,22-23,25H,5-11,13-15H2,1H3,(H,37,41)(H,39,42)(H,35,36,38)/t17-,18+,19?,22+,23+,25-,30?/m1/s1
InChIKeyXNVPGWCDWUSZAS-GQZNPGKASA-N
XLogP3.23
TPSA151.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.73
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-methoxy-6-[[(2S)-4-morpholin-4-yl-2-bicyclo[2.1.1]hexanyl]amino]-N-[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]pyrimidine-5-carboxamide with MolForge

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Related Compounds

N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-2-methyl-6-[(3-morpholin-4-yl-1-bicyclo[1.1.1]pentanyl)amino]pyrimidine-5-carboxamide
CID 177031630
3-[(4-fluoro-5-hydroxy-2-methoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 167110966
4-[[2-fluoro-4-methoxy-5-[[3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]methyl]benzoic acid
CID 163396120
3-[[6-methoxy-5-[[2-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]phenyl]carbamoyl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 177031603
N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-4-methoxy-6-[[3-(1H-1,2,4-triazol-5-yl)-1-bicyclo[1.1.1]pentanyl]amino]pyrimidine-5-carboxamide
CID 177031496
(1R,2S,3R,4S)-3-[(4-fluoro-2-methoxy-5-octoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 168782634
7-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]heptanoic acid
CID 167398480
3-[5-[2-fluoro-4-methoxy-5-[[(1S,2S,3R,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]pyrazin-2-yl]propanoic acid
CID 167398503
3-[5-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]pyrazin-2-yl]propanoic acid
CID 163396181
(1R)-4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]cyclohex-3-ene-1-carboxylic acid
CID 167397907
(1R,2S,3R,4S)-3-[[5-[(3-tert-butylpyrazol-1-yl)methyl]-4-fluoro-2-methoxybenzoyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 167398240
2-[4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]phenoxy]-2-methylpropanoic acid
CID 163395727

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-[[(2S)-4-morpholin-4-yl-2-bicyclo[2.1.1]hexanyl]amino]-N-[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]pyrimidine-5-carboxamide?
The IUPAC name of 4-methoxy-6-[[(2S)-4-morpholin-4-yl-2-bicyclo[2.1.1]hexanyl]amino]-N-[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]pyrimidine-5-carboxamide (CID 177031571) is 4-methoxy-6-[[(2S)-4-morpholin-4-yl-2-bicyclo[2.1.1]hexanyl]amino]-N-[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-methoxy-6-[[(2S)-4-morpholin-4-yl-2-bicyclo[2.1.1]hexanyl]amino]-N-[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]pyrimidine-5-carboxamide?
The canonical SMILES for 4-methoxy-6-[[(2S)-4-morpholin-4-yl-2-bicyclo[2.1.1]hexanyl]amino]-N-[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]pyrimidine-5-carboxamide is COc1ncnc(N[C@H]2CC3(N4CCOCC4)CC2C3)c1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 4-methoxy-6-[[(2S)-4-morpholin-4-yl-2-bicyclo[2.1.1]hexanyl]amino]-N-[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]pyrimidine-5-carboxamide?
The InChIKey is XNVPGWCDWUSZAS-GQZNPGKASA-N. The full InChI is InChI=1S/C31H37F3N6O6S/c1-45-29-24(26(35-16-36-29)38-22-15-30(13-19(22)14-30)40-7-9-46-10-8-40)28(42)39-25-18-6-5-17(11-18)23(25)27(41)37-20-3-2-4-21(12-20)47(43,44)31(32,33)34/h2-4,12,16-19,22-23,25H,5-11,13-15H2,1H3,(H,37,41)(H,39,42)(H,35,36,38)/t17-,18+,19?,22+,23+,25-,30?/m1/s1.
What are the key properties of 4-methoxy-6-[[(2S)-4-morpholin-4-yl-2-bicyclo[2.1.1]hexanyl]amino]-N-[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]pyrimidine-5-carboxamide?
4-methoxy-6-[[(2S)-4-morpholin-4-yl-2-bicyclo[2.1.1]hexanyl]amino]-N-[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]pyrimidine-5-carboxamide has a molecular weight of 678.73 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-[[(2S)-4-morpholin-4-yl-2-bicyclo[2.1.1]hexanyl]amino]-N-[(1S,2R,3S,4R)-3-[[3-(trifluoromethylsulfonyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 177031571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).